Navigation

HEAS Data Platform · Materials Science Database

Ce4Tl3In

Alexandria ALEX

Alex-ID: agm047747697 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ce4Tl3In
Alex-ID
agm047747697
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
451.84
ų
Cell a
5.7651
Å
Cell b
7.1265
Å
Cell c
10.9977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Tl3In
Ce
8.00 · 50.0%
Tl
6.00 · 37.5%
In
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.2506
eV/atom
Corrected total energy
-71.2179
eV
Raw total energy
-71.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
49.1675
Total magnetisation
9.7596
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

Ce2TlIn CeTl

Computed at

2024-12-05 11:12:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047747697).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm047747697
data_agm047747697
_cell_length_a     5.76511
_cell_length_b     7.12646
_cell_length_c     10.99775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.84076
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.74760 0.50000 1.00000
  Ce2 Ce 0.50000 0.74760 0.00000 1.00000
  Ce3 Ce 0.50000 0.25240 0.50000 1.00000
  Ce4 Ce 0.50000 0.25240 0.00000 1.00000
  Ce5 Ce 0.15057 0.74868 0.75000 1.00000
  Ce6 Ce 0.84943 0.74868 0.25000 1.00000
  Ce7 Ce 0.84943 0.25132 0.25000 1.00000
  Ce8 Ce 0.15057 0.25132 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.64661 0.00000 0.75000 1.00000
  Tl4 Tl 0.35339 0.00000 0.25000 1.00000
  Tl5 Tl 0.65158 0.50000 0.75000 1.00000
  Tl6 Tl 0.34842 0.50000 0.25000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
Get direct link